Protein target profile

KP13_02302

Propanediol utilization protein pduU

Genome: KpKP13 Gene: pduU AHE42873.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GXQ3

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Length 116

Pocket druggability 0.005

Direct ligand evidence 0 16 total records

Functional annotation 0 EC 1 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Risks to review

Microbiome similarity 417 of 4744 screened genomes (8.8%) have a significant similarity hit. Weak predicted binding pocket FPocket selected-pocket score 0.01.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 8.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 59.633 Higher values support similarity to known essential genes.
DEG E-value: 8.920000000000001e-43 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Unknown

Structure confidence

ColabFold pLDDT: 94.08 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.005

Structure A0A0H3GXQ3

Pocket Pocket 4

P2Rank

Structure A0A0H3GXQ3

Pocket No pockets

ColabFold model

FPocket 0.15 · Pocket 3

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 417 / 4744 genomes with a hit

Prevalence 8.8%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GXQ3

Sequence

Primary amino-acid sequence viewer.

MEPQTPTERMIQEYVPGKQVTLAHLIANPGKDLFKKLGLPDAVSAIGILTITPSEASIIACDIATKSGAVEIGFLDRFTGAVVLTGDVSAVEYALRQVTRTLGELMRFTACPITRT

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0031469 An organelle found in bacteria consisting of a proteinaceous coat containing metabolic enzymes whose purpose is the sequestration or concentration of metabolites and which has the appearance of a polygonal granule by electron microscopy.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
44	116	SMART	SM00877	BMC_2
44	116	InterPro	IPR000249	Bacterial microcompartment domain
8	116	CDD	cd07046	BMC_PduU-EutS
8	116	InterPro	IPR009307	Bacterial microcompartment shell protein EutS/PduU/CutR
1	116	PANTHER	PTHR40449	ETHANOLAMINE UTILIZATION PROTEIN EUTS
1	116	InterPro	IPR009307	Bacterial microcompartment shell protein EutS/PduU/CutR
45	111	Pfam	PF00936	BMC domain
45	111	InterPro	IPR000249	Bacterial microcompartment domain
44	108	SUPERFAMILY	SSF143414	CcmK-like
44	108	InterPro	IPR037233	CcmK-like superfamily
1	116	PIRSF	PIRSF012296	EutS_PduU
1	116	Gene3D	G3DSA:3.30.70.1710	-
1	116	InterPro	IPR037233	CcmK-like superfamily
9	108	ProSiteProfiles	PS51931	Bacterial microcompartment (BMC) circularly permuted domain profile.
9	108	InterPro	IPR044870	Bacterial microcompartment (BMC) circularly permuted domain

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Download VMD script Full viewer

No pockets are loaded yet for the displayed AlphaFold DB model AF_A0A0H3GXQ3 structure. Run experimental pocket backfill to show FPocket/P2Rank overlays on this structure.

Loading 3D structure...

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How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GXQ3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02302	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

16 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 1 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 15 similarity-based ZINC candidates

Best available ligand signal

NHE PDB via homolog 207.3 Da · LogP 0.80 · TPSA 66.4 Open detail RCSB PDB

ZINC1710230 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

ZINC2004372 ZINC proposed compound · Tanimoto 0.786 Detail ZINC

ZINC38364153 ZINC proposed compound · Tanimoto 0.786 Detail ZINC

ZINC19367005 ZINC proposed compound · Tanimoto 0.560 Detail ZINC

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
NHE RCSB PDB	3I96	P63746	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC1710230 ZINC	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC2004372 ZINC	0.786	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153 ZINC	0.786	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC19367005 ZINC	0.560	224.4 Da LogP 2.83 TPSA 24.1	✓ Ro5	✓ Clean	`C1CCC(NCCNC2CCCCC2)CC1`
ZINC26468763 ZINC	0.559	243.3 Da LogP -1.35 TPSA 100.5	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN[C@@H]1CCS(=O)(=O)C1`
ZINC26468770 ZINC	0.559	243.3 Da LogP -1.35 TPSA 100.5	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN[C@H]1CCS(=O)(=O)C1`
ZINC5188799 ZINC	0.556	280.5 Da LogP 4.39 TPSA 24.1	✓ Ro5	✓ Clean	`C(CCCNC1CCCCC1)CCNC1CCCCC1`
ZINC2168583 ZINC	0.529	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@@H](O)CNC1CCCCC1`
ZINC2168584 ZINC	0.529	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@H](O)CNC1CCCCC1`
ZINC130127586 ZINC	0.515	260.4 Da LogP 1.38 TPSA 58.2	✓ Ro5	✓ Clean	`O=S(=O)(NCCNC1CCCCCC1)C1CC1`
ZINC78421079 ZINC	0.515	210.3 Da LogP 1.43 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCNC1CCCCC1)C1CC1`
ZINC122239480 ZINC	0.500	238.4 Da LogP 2.22 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCNC1CCCCCC1)C1CCC1`
ZINC165485 ZINC	0.500	301.8 Da LogP 3.04 TPSA 46.2	✓ Ro5	✓ Clean	`O=S(=O)(CCNC1CCCCC1)c1ccc(Cl)cc1`
ZINC38889906 ZINC	0.500	226.4 Da LogP 3.21 TPSA 38.0	✓ Ro5	✓ Clean	`NCCNC1CCCCCCCCCCC1`
ZINC60934954 ZINC	0.500	315.9 Da LogP 3.43 TPSA 46.2	✓ Ro5	✓ Clean	`O=S(=O)(CCNC1CCCCCC1)c1ccc(Cl)cc1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.